2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one

C14H22N2OS — CID 113359813

IUPAC2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one
SMILESCC1(C)CC(n2ccc(=O)[nH]c2=S)CC(C)(C)C1
InChIInChI=1S/C14H22N2OS/c1-13(2)7-10(8-14(3,4)9-13)16-6-5-11(17)15-12(16)18/h5-6,10H,7-9H2,1-4H3,(H,15,17,18)
InChIKeyNECABMTZBMQAOT-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.68
Rot. Bonds1

About 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one

2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one (PubChem CID 113359813) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one
PubChem CID113359813
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one
SMILESCC1(C)CC(n2ccc(=O)[nH]c2=S)CC(C)(C)C1
InChIInChI=1S/C14H22N2OS/c1-13(2)7-10(8-14(3,4)9-13)16-6-5-11(17)15-12(16)18/h5-6,10H,7-9H2,1-4H3,(H,15,17,18)
InChIKeyNECABMTZBMQAOT-UHFFFAOYSA-N
XLogP3.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidenepyrimidin-4-one
CID 64667413
1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one
CID 63922796
1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one
CID 4619258
1-(1-methyl-2-oxopyrrolidin-3-yl)-2-sulfanylidenepyrimidin-4-one
CID 106259294
5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one
CID 113359815
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
1-(1-methylcyclopentyl)-2-sulfanylidenepyrimidin-4-one
CID 64688640
1-(3,3,5,5-tetramethylcyclohexyl)pyrrole-2-carboxylic acid
CID 113359807
1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one (CID 113359813) is 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one is CC1(C)CC(n2ccc(=O)[nH]c2=S)CC(C)(C)C1.
What is the InChIKey of 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one?
The InChIKey is NECABMTZBMQAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-13(2)7-10(8-14(3,4)9-13)16-6-5-11(17)15-12(16)18/h5-6,10H,7-9H2,1-4H3,(H,15,17,18).
What are the key properties of 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one?
2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one has a molecular weight of 266.41 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1-(3,3,5,5-tetramethylcyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 113359813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).